N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide

C25H23Cl2FN8O3S — CID 174337964

IUPACN-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1(C)CN(c2ncc(-c3n[nH]c4cc(F)c(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc2C#N)C1)S(C)(=O)=O
InChIInChI=1S/C25H23Cl2FN8O3S/c1-25(35(2)40(3,37)38)11-36(12-25)24-13(7-29)4-14(8-32-24)22-15-5-20(18(28)6-19(15)33-34-22)39-23(30)21-16(26)9-31-10-17(21)27/h4-6,8-10,23H,11-12,30H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyZAJQEIJGLKXJTM-QHCPKHFHSA-N
MW605.48 g/mol
LogP3.84
Rot. Bonds7

About N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide

N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide (PubChem CID 174337964) has the molecular formula C25H23Cl2FN8O3S and a molecular weight of 605.48 g/mol. Its IUPAC name is N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide
PubChem CID174337964
Molecular FormulaC25H23Cl2FN8O3S
Molecular Weight605.48 g/mol
Exact Mass604.10
IUPAC NameN-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide
SMILESCN(C1(C)CN(c2ncc(-c3n[nH]c4cc(F)c(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc2C#N)C1)S(C)(=O)=O
InChIInChI=1S/C25H23Cl2FN8O3S/c1-25(35(2)40(3,37)38)11-36(12-25)24-13(7-29)4-14(8-32-24)22-15-5-20(18(28)6-19(15)33-34-22)39-23(30)21-16(26)9-31-10-17(21)27/h4-6,8-10,23H,11-12,30H2,1-3H3,(H,33,34)/t23-/m0/s1
InChIKeyZAJQEIJGLKXJTM-QHCPKHFHSA-N
XLogP3.84
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.48
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide (CID 174337964) is N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide is CN(C1(C)CN(c2ncc(-c3n[nH]c4cc(F)c(O[C@H](N)c5c(Cl)cncc5Cl)cc34)cc2C#N)C1)S(C)(=O)=O.
What is the InChIKey of N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide?
The InChIKey is ZAJQEIJGLKXJTM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H23Cl2FN8O3S/c1-25(35(2)40(3,37)38)11-36(12-25)24-13(7-29)4-14(8-32-24)22-15-5-20(18(28)6-19(15)33-34-22)39-23(30)21-16(26)9-31-10-17(21)27/h4-6,8-10,23H,11-12,30H2,1-3H3,(H,33,34)/t23-/m0/s1.
What are the key properties of N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide?
N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide has a molecular weight of 605.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-[5-[(S)-amino-(3,5-dichloro-4-pyridinyl)methoxy]-6-fluoro-1H-indazol-3-yl]-3-cyano-2-pyridinyl]-3-methylazetidin-3-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 174337964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).